Materials Data on Li2SbPd by Materials Project

Abstract

Li2PdSb is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Pd and six equivalent Sb atoms to form distorted LiSb6Pd4 tetrahedra that share corners with six equivalent LiSb6Pd4 tetrahedra, edges with twelve equivalent LiSb4Pd6 tetrahedra, and faces with sixteen LiSb6Pd4 tetrahedra. All Li–Pd bond lengths are 2.77 Å. All Li–Sb bond lengths are 3.19 Å. In the second Li site, Li is bonded to six equivalent Pd and four equivalent Sb atoms to form distorted LiSb4Pd6 tetrahedra that share corners with six equivalent LiSb4Pd6 tetrahedra, edges with twelve equivalent LiSb6Pd4 tetrahedra, and faces with sixteen LiSb6Pd4 tetrahedra. All Li–Pd bond lengths are 3.19 Å. All Li–Sb bond lengths are 2.77 Å. Pd is bonded in a 4-coordinate geometry to ten Li and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.77 Å. Sb is bonded in a 8-coordinate geometry to ten Li and four equivalent Pd atoms.